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Showing NP-Card for 2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid (NP0312534)

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Record Information
Version2.0
Created at2022-09-11 09:24:03 UTC
Updated at2022-09-11 09:24:03 UTC
NP-MRD IDNP0312534
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid
Description 2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid is found in Xylaria longipes.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0312534 (2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid)


  Mrv1652309112211242D          

 14 14  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for NP0312534 (2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.9584    1.2100    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -0.2813    0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6293   -0.8327   -0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.7531    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -2.1009    0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.0958    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.3100    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.6257    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    0.3805   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    1.4034   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    1.1844   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -0.0848   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945   -1.1100    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -0.8662    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851    1.5659    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.7151   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    1.5406    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -0.6796    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731   -0.5939   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   -2.7344   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -1.3197    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    1.6701   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    2.3890   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    2.0067   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -0.2508   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.1312    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.7385    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  1
  3 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
M  END
Download

3D SDF for NP0312534 (2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid)


  Mrv1652309112211242D          

 14 14  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(O)=N\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO2/c1-9(13)11(14)12-8-7-10-5-3-2-4-6-10/h2-9,13H,1H3,(H,12,14)/b8-7+

> <INCHI_KEY>
PWYXIXIGDBZTOB-BQYQJAHWSA-N

> <FORMULA>
C11H13NO2

> <MOLECULAR_WEIGHT>
191.23

> <EXACT_MASS>
191.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.080283206317482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-[(E)-2-phenylethenyl]propanimidic acid

> <JCHEM_LOGP>
-0.7726011663234014

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.420998975366437

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.300641031381862

> <JCHEM_PKA_STRONGEST_BASIC>
11.795609818734146

> <JCHEM_POLAR_SURFACE_AREA>
52.82

> <JCHEM_REFRACTIVITY>
55.541100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-[(E)-2-phenylethenyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0312534 (2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid)

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PDB for NP0312534 (2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0312534 (2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid)
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SMILES for NP0312534 (2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid)
CC(O)C(O)=N\C=C\C1=CC=CC=C1
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INCHI for NP0312534 (2-hydroxy-n-[(1e)-2-phenylethenyl]propanimidic acid)
InChI=1S/C11H13NO2/c1-9(13)11(14)12-8-7-10-5-3-2-4-6-10/h2-9,13H,1H3,(H,12,14)/b8-7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H13NO2
Average Mass191.2300 Da
Monoisotopic Mass191.09463 Da
IUPAC Name2-hydroxy-N-[(E)-2-phenylethenyl]propanimidic acid
Traditional Name2-hydroxy-N-[(E)-2-phenylethenyl]propanimidic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(O)=N\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H13NO2/c1-9(13)11(14)12-8-7-10-5-3-2-4-6-10/h2-9,13H,1H3,(H,12,14)/b8-7+
InChI KeyPWYXIXIGDBZTOB-BQYQJAHWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Xylaria longipesLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.77ChemAxon
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)11.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.54 m³·mol⁻¹ChemAxon
Polarizability21.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]